MMsINC Database Search


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MMsINC code: MMs03502792

Type: Neutral
Formula: C₁₆H₁₅FO₄

SMILES:

Fc1cc(ccc1-c1cc(O)c(OC)cc1)C(C(O)=O)C

InChI:

InChI=1/C16H15FO4/c1-9(16(19)20)10-3-5-12(13(17)7-10)11-4-6-15(21-2)14(18)8-11/h3-9,18H,1-2H3,(H,19,20)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2399 kcal/mol

Physical Properties
Molecular Weight: 290.29 g/mol	logS: -4.02731	SlogP: 3.395	Reactive groups: 0

Topological Properties
Globularity: 0.0529361	Sterimol/B1: 2.66818	Sterimol/B2: 3.41785	Sterimol/B3: 4.29071
Sterimol/B4: 4.5471	Sterimol/L: 16.7827

Surface and Volume Properties
Accessible surface: 520.487	Positive charged surface: 331.317	Negative charged surface: 183.619	Volume: 265.125
Hydrophobic surface: 354.535	Hydrophilic surface: 165.952

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03502793
PUBCHEM-ZINC06030311